CID 174031581

C38H50BN2O5PS — CID 174031581

IUPAC—
SMILES[B][C@@H]1S[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]([C@@H](C)P(OCCC#N)N(C(C)C)C(C)C)[C@H]1OC
InChIInChI=1S/C38H50BN2O5PS/c1-26(2)41(27(3)4)47(46-24-12-23-40)28(5)35-34(48-37(39)36(35)44-8)25-45-38(29-13-10-9-11-14-29,30-15-19-32(42-6)20-16-30)31-17-21-33(43-7)22-18-31/h9-11,13-22,26-28,34-37H,12,24-25H2,1-8H3/t28-,34-,35-,36-,37-,47?/m1/s1
InChIKeyGAXXTQIKLXMHDL-UFNSURRCSA-N
MW688.68 g/mol
LogP8.00
Rot. Bonds17

About CID 174031581

CID 174031581 (PubChem CID 174031581) has the molecular formula C38H50BN2O5PS and a molecular weight of 688.68 g/mol.

Molecular Properties

Compound NameCID 174031581
PubChem CID174031581
Molecular FormulaC38H50BN2O5PS
Molecular Weight688.68 g/mol
Exact Mass688.33
IUPAC Name—
SMILES[B][C@@H]1S[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]([C@@H](C)P(OCCC#N)N(C(C)C)C(C)C)[C@H]1OC
InChIInChI=1S/C38H50BN2O5PS/c1-26(2)41(27(3)4)47(46-24-12-23-40)28(5)35-34(48-37(39)36(35)44-8)25-45-38(29-13-10-9-11-14-29,30-15-19-32(42-6)20-16-30)31-17-21-33(43-7)22-18-31/h9-11,13-22,26-28,34-37H,12,24-25H2,1-8H3/t28-,34-,35-,36-,37-,47?/m1/s1
InChIKeyGAXXTQIKLXMHDL-UFNSURRCSA-N
XLogP8.00
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze CID 174031581 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-phenylphenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11205017
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,4,5,6-pentafluorophenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 13009617
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102342216
3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3-dihydropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118491518

Frequently Asked Questions

What is the IUPAC name of CID 174031581?
The IUPAC name of CID 174031581 (CID 174031581) is not available.
What is the SMILES notation for CID 174031581?
The canonical SMILES for CID 174031581 is [B][C@@H]1S[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]([C@@H](C)P(OCCC#N)N(C(C)C)C(C)C)[C@H]1OC.
What is the InChIKey of CID 174031581?
The InChIKey is GAXXTQIKLXMHDL-UFNSURRCSA-N. The full InChI is InChI=1S/C38H50BN2O5PS/c1-26(2)41(27(3)4)47(46-24-12-23-40)28(5)35-34(48-37(39)36(35)44-8)25-45-38(29-13-10-9-11-14-29,30-15-19-32(42-6)20-16-30)31-17-21-33(43-7)22-18-31/h9-11,13-22,26-28,34-37H,12,24-25H2,1-8H3/t28-,34-,35-,36-,37-,47?/m1/s1.
What are the key properties of CID 174031581?
CID 174031581 has a molecular weight of 688.68 g/mol, XLogP of 8.00, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174031581 is sourced from PubChem (CID 174031581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).